67014797 -OEChem-03282410213D 63 67 0 1 0 0 0 0 0999 V2000 3.5453 -2.7043 1.7181 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -4.8587 1.4656 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -3.8415 2.9294 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4945 -0.2071 -0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 1.0271 0.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -0.2357 1.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -1.4043 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 1.1984 -0.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 0.6293 -0.9253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 0.4660 -2.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 0.8973 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 0.0714 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 1.4968 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 -0.3280 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 -1.1356 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 1.1876 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 1.7523 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1263 0.6356 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -2.2841 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 1.5296 0.4956 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4639 0.1933 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 2.9002 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3821 0.6353 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -2.4518 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 0.7410 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -3.2190 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 1.4151 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -0.1219 -2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -3.5544 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -4.3216 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 3.1721 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 3.8913 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -4.4894 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 0.0351 -3.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 -3.7337 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 4.4352 1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 5.1545 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 5.4265 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 2.5318 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 1.5064 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 2.1346 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 2.7778 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0246 1.0036 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9975 -0.3978 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 0.7896 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 1.3191 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5202 0.2491 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6111 1.6447 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -1.7255 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 0.4061 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 1.6293 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 2.1191 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -3.1032 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.4708 -3.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -5.0492 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 2.4088 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 3.7191 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -5.3549 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -0.1881 -4.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 4.6470 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 5.9279 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 6.4103 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6385 -0.1862 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 23 1 0 0 0 0 4 63 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 8 46 1 0 0 0 0 9 21 2 0 0 0 0 9 25 1 0 0 0 0 10 25 2 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 19 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 20 45 1 0 0 0 0 21 28 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 34 2 0 0 0 0 28 54 1 0 0 0 0 29 33 2 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 55 1 0 0 0 0 31 36 1 0 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 36 38 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > 67014797 > 1.2 > 1 32 18 114 17 72 50 68 60 124 20 62 116 22 35 52 73 54 55 30 56 14 29 64 92 9 44 46 8 34 40 83 94 57 88 113 53 63 91 84 87 12 33 99 74 110 38 103 67 43 41 123 7 71 26 27 86 119 31 81 120 15 45 75 107 37 85 93 97 48 101 115 80 5 90 23 111 117 16 100 96 49 11 112 104 65 3 106 126 21 76 24 78 28 36 77 25 61 105 69 95 6 13 118 58 19 122 79 70 98 10 59 102 66 121 39 125 42 51 47 4 108 109 2 82 89 > 48 1 -0.34 10 -0.62 13 0.26 14 0.54 15 0.31 16 -0.15 17 -0.3 2 -0.34 20 0.51 21 0.31 22 -0.14 23 0.28 24 -0.15 25 0.72 26 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.16 35 1.16 36 -0.15 37 -0.15 38 -0.15 4 -0.68 41 0.15 42 0.15 46 0.4 49 0.15 5 0.31 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 60 0.15 61 0.15 62 0.15 63 0.4 7 -0.57 8 -0.87 9 -0.62 > 9 > 12 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 donor 1 9 acceptor 3 6 7 14 cation 4 8 9 10 25 cation 5 5 6 11 14 17 rings 6 19 24 26 29 30 33 rings 6 22 31 32 36 37 38 rings 6 7 11 12 14 15 16 rings 6 9 10 21 25 28 34 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 03FE908D00000001 > 105.7908 > 61.048 > 10305334 12 18198610233045198592 11331351 85 17401491442774968755 11505856 67 17038114372849664029 11578080 2 15830356847547388234 12741549 16 17978773624267922907 12788726 201 17331384880205940458 131258 43 17624995828283625054 14020679 6 18268710683638387800 140371 6 17185879389614880549 14725015 67 18273210906709918224 14955137 171 18196097646812437926 19304152 47 16401673096746090832 20554085 129 18337121136743971197 21049683 118 18198613535189519840 376196 1 17915470608087880269 5109719 28 18200051654425177609 6036956 94 16972232748921409581 > 724.45 12.11 7.52 2.53 32.21 1.78 -1.29 -10.38 3.03 -10.99 4.23 -2.41 1.17 -1.27 > 1596.241 > 391.5 > 2 5 10 $$$$